2-amino-1-benzyl-5-(4-methoxyphenyl)-4-phenylpyrrole-3-carbonitrile

C25H21N3O — CID 59536507

IUPAC2-amino-1-benzyl-5-(4-methoxyphenyl)-4-phenylpyrrole-3-carbonitrile
SMILESCOc1ccc(-c2c(-c3ccccc3)c(C#N)c(N)n2Cc2ccccc2)cc1
InChIInChI=1S/C25H21N3O/c1-29-21-14-12-20(13-15-21)24-23(19-10-6-3-7-11-19)22(16-26)25(27)28(24)17-18-8-4-2-5-9-18/h2-15H,17,27H2,1H3
InChIKeyQYCHTTJXUMGJIQ-UHFFFAOYSA-N
MW379.46 g/mol
LogP5.33
Rot. Bonds5

About 2-amino-1-benzyl-5-(4-methoxyphenyl)-4-phenylpyrrole-3-carbonitrile

2-amino-1-benzyl-5-(4-methoxyphenyl)-4-phenylpyrrole-3-carbonitrile (PubChem CID 59536507) has the molecular formula C25H21N3O and a molecular weight of 379.46 g/mol. Its IUPAC name is 2-amino-1-benzyl-5-(4-methoxyphenyl)-4-phenylpyrrole-3-carbonitrile.

Molecular Properties

Compound Name2-amino-1-benzyl-5-(4-methoxyphenyl)-4-phenylpyrrole-3-carbonitrile
PubChem CID59536507
Molecular FormulaC25H21N3O
Molecular Weight379.46 g/mol
Exact Mass379.17
IUPAC Name2-amino-1-benzyl-5-(4-methoxyphenyl)-4-phenylpyrrole-3-carbonitrile
SMILESCOc1ccc(-c2c(-c3ccccc3)c(C#N)c(N)n2Cc2ccccc2)cc1
InChIInChI=1S/C25H21N3O/c1-29-21-14-12-20(13-15-21)24-23(19-10-6-3-7-11-19)22(16-26)25(27)28(24)17-18-8-4-2-5-9-18/h2-15H,17,27H2,1H3
InChIKeyQYCHTTJXUMGJIQ-UHFFFAOYSA-N
XLogP5.33
TPSA63.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.46
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-benzyl-5-(4-methoxyphenyl)-4-phenylpyrrole-3-carbonitrile?
The IUPAC name of 2-amino-1-benzyl-5-(4-methoxyphenyl)-4-phenylpyrrole-3-carbonitrile (CID 59536507) is 2-amino-1-benzyl-5-(4-methoxyphenyl)-4-phenylpyrrole-3-carbonitrile.
What is the SMILES notation for 2-amino-1-benzyl-5-(4-methoxyphenyl)-4-phenylpyrrole-3-carbonitrile?
The canonical SMILES for 2-amino-1-benzyl-5-(4-methoxyphenyl)-4-phenylpyrrole-3-carbonitrile is COc1ccc(-c2c(-c3ccccc3)c(C#N)c(N)n2Cc2ccccc2)cc1.
What is the InChIKey of 2-amino-1-benzyl-5-(4-methoxyphenyl)-4-phenylpyrrole-3-carbonitrile?
The InChIKey is QYCHTTJXUMGJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O/c1-29-21-14-12-20(13-15-21)24-23(19-10-6-3-7-11-19)22(16-26)25(27)28(24)17-18-8-4-2-5-9-18/h2-15H,17,27H2,1H3.
What are the key properties of 2-amino-1-benzyl-5-(4-methoxyphenyl)-4-phenylpyrrole-3-carbonitrile?
2-amino-1-benzyl-5-(4-methoxyphenyl)-4-phenylpyrrole-3-carbonitrile has a molecular weight of 379.46 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-benzyl-5-(4-methoxyphenyl)-4-phenylpyrrole-3-carbonitrile is sourced from PubChem (CID 59536507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).